1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H37ClN2O4 — CID 78033361

About 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 78033361) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 78033361
• Molecular Formula: C32H37ClN2O4
• Molecular Weight: 549.11 g/mol
• Exact Mass: 548.24
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCNCC3)cc1)C(=O)C2
• InChI: InChI=1S/C32H37ClN2O4/c1-20(2)39-29-19-27-22(17-28(29)38-4)18-30(36)35(31(27)21-5-9-25(33)10-6-21)26-11-7-23(8-12-26)32(3,37)24-13-15-34-16-14-24/h5-12,17,19-20,24,31,34,37H,13-16,18H2,1-4H3
• InChIKey: QNWRKYTWKAKOJV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.11
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 78033361) is 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCNCC3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is QNWRKYTWKAKOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O4/c1-20(2)39-29-19-27-22(17-28(29)38-4)18-30(36)35(31(27)21-5-9-25(33)10-6-21)26-11-7-23(8-12-26)32(3,37)24-13-15-34-16-14-24/h5-12,17,19-20,24,31,34,37H,13-16,18H2,1-4H3.

What are the key properties of 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 549.11 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 78033361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).